2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol

C57H59N3O — CID 166569530

IUPAC2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol
SMILESCC(C)(C)c1cc(N(c2cccc(-c3ccccn3)c2)c2ccc3c(n2)-c2c(O)cccc2C32c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc(C(C)(C)C)c1
InChIInChI=1S/C57H59N3O/c1-53(2,3)36-22-24-42-43-25-23-37(54(4,5)6)34-47(43)57(46(42)33-36)44-19-16-21-49(61)51(44)52-45(57)26-27-50(59-52)60(40-18-15-17-35(29-40)48-20-13-14-28-58-48)41-31-38(55(7,8)9)30-39(32-41)56(10,11)12/h13-34,61H,1-12H3
InChIKeyBVEDSVAXNVAEMH-UHFFFAOYSA-N
MW802.12 g/mol
LogP14.85
Rot. Bonds4

About 2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol

2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol (PubChem CID 166569530) has the molecular formula C57H59N3O and a molecular weight of 802.12 g/mol. Its IUPAC name is 2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol.

Molecular Properties

Compound Name2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol
PubChem CID166569530
Molecular FormulaC57H59N3O
Molecular Weight802.12 g/mol
Exact Mass801.47
IUPAC Name2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol
SMILESCC(C)(C)c1cc(N(c2cccc(-c3ccccn3)c2)c2ccc3c(n2)-c2c(O)cccc2C32c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc(C(C)(C)C)c1
InChIInChI=1S/C57H59N3O/c1-53(2,3)36-22-24-42-43-25-23-37(54(4,5)6)34-47(43)57(46(42)33-36)44-19-16-21-49(61)51(44)52-45(57)26-27-50(59-52)60(40-18-15-17-35(29-40)48-20-13-14-28-58-48)41-31-38(55(7,8)9)30-39(32-41)56(10,11)12/h13-34,61H,1-12H3
InChIKeyBVEDSVAXNVAEMH-UHFFFAOYSA-N
XLogP14.85
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.12
LogP ≤ 514.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2'-[4-(4-tert-butyl-2,6-dimethylphenyl)-N-(3-pyridin-2-ylphenyl)anilino]spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol
CID 166569488
2,7-ditert-butyl-2'-[3,5-di(propan-2-yl)-N-(3-pyridin-2-ylbenzene-2-id-1-yl)anilino]spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol;platinum
CID 166569501
4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol
CID 164731369
2,4-ditert-butyl-6-[5-phenyl-6-[3-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 153304170
N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-2-tert-butyl-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 177067157
N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-2,7,7'-tritert-butyl-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 177066973
2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol
CID 164742517
2-N'-[4-[4-(N-[2,7-ditert-butyl-7'-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]anilino)phenyl]phenyl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis-phenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 130271595
4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine
CID 168908932
N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine
CID 140854118
2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
CID 136600920
N,N-diphenyl-6-[3-(N-pyridin-2-ylanilino)phenyl]pyridin-2-amine
CID 23135801

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol?
The IUPAC name of 2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol (CID 166569530) is 2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol.
What is the SMILES notation for 2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol?
The canonical SMILES for 2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol is CC(C)(C)c1cc(N(c2cccc(-c3ccccn3)c2)c2ccc3c(n2)-c2c(O)cccc2C32c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc(C(C)(C)C)c1.
What is the InChIKey of 2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol?
The InChIKey is BVEDSVAXNVAEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59N3O/c1-53(2,3)36-22-24-42-43-25-23-37(54(4,5)6)34-47(43)57(46(42)33-36)44-19-16-21-49(61)51(44)52-45(57)26-27-50(59-52)60(40-18-15-17-35(29-40)48-20-13-14-28-58-48)41-31-38(55(7,8)9)30-39(32-41)56(10,11)12/h13-34,61H,1-12H3.
What are the key properties of 2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol?
2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol has a molecular weight of 802.12 g/mol, XLogP of 14.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol is sourced from PubChem (CID 166569530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).